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Convergence of LCAO density matrices in Hartree—Fock calculations on extended model chains
Author(s) -
Delhalle J.
Publication year - 1984
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560260511
Subject(s) - linear combination of atomic orbitals , convergence (economics) , hartree–fock method , computational chemistry , electronic structure , chemistry , statistical physics , density functional theory , physics , quantum mechanics , economics , economic growth , basis set
Some mathematical implications of the extended nature of model chains are reviewed to call attention to their importance in electronic structure calculations at the restricted Hartree‐Fock Roothaan level.